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Updated: Jan 13, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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路径积分分子动力学与第四阶动作:适用于超低温下对和液体的应用

Yining Zhang1, Yun Liu1,2

  • 1State Key Laboratory of Critical Mineral Research and Exploration, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, China.

The journal of physical chemistry. A
|October 29, 2025
PubMed
概括

高阶途径积分分子动力学 (PIMD) 方法在超低温度下加速量子系统的模拟. 这些先进的技术,包括高西-伊马达,木-和动作,显著提高了冷凝相系统的计算效率和融合.

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Heat Capacities of an Ideal Gas III01:25

Heat Capacities of an Ideal Gas III

The number of independent ways a gas molecule can move along straight line, rotate, and vibrate is called its degrees of freedom. Supposing d represents the number of degrees of freedom of an ideal gas, the molar heat capacity at constant volume of an ideal gas in terms of d is
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
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Path Between Thermodynamics States

Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
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Distribution of Molecular Speeds

The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
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Thermodynamic Potentials01:26

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Maxwell-Boltzmann Distribution: Problem Solving

Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
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